5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 318222
• 分子式: C23H21ClFN3O2
• 平均质量: 425.8831432
• 单一同位素质量: 425.13063283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C23H21ClFN3O2/c1-30-21-9-8-15(11-20(21)25)23(29)28-10-4-5-16(13-28)22-18(12-26-14-27-22)17-6-2-3-7-19(17)24/h2-3,6-9,11-12,14,16H,4-5,10,13H2,1H3
• InChIKey: BSXGIMMISWLBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]pyrimidine
• 别名: 5-(2-chlorophenyl)-4-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.140998
• LogD (pH = 7.4): 4.1410084
• Log P: 4.1410084
• 摩尔折射率: 114.4484 cm^3
• 极化性: 44.44267 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.28
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3